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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 828.4
BDBM50331648

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50331648
PNG
(CHEMBL1288914 | methyl 4-((3-allyl-3-(1-(2-(1-(5-(...)
Show SMILES COC(=O)c1ccc(CNC(=O)N(CC=C)C2CCN(CCC3(CCN(CC3)C(=O)c3cc(c(F)cc3Cl)S(=O)(=O)NC(C)(C)C)c3cccc(F)c3)CC2)cc1
Show InChI InChI=1S/C42H52ClF2N5O6S/c1-6-19-50(40(53)46-28-29-10-12-30(13-11-29)39(52)56-5)33-14-20-48(21-15-33)22-16-42(31-8-7-9-32(44)25-31)17-23-49(24-18-42)38(51)34-26-37(36(45)27-35(34)43)57(54,55)47-41(2,3)4/h6-13,25-27,33,47H,1,14-24,28H2,2-5H3,(H,46,53)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 26n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in HOS cells assessed as inhibition of HIV-1 Ba-L infection


Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50331648
PNG
(CHEMBL1288914 | methyl 4-((3-allyl-3-(1-(2-(1-(5-(...)
Show SMILES COC(=O)c1ccc(CNC(=O)N(CC=C)C2CCN(CCC3(CCN(CC3)C(=O)c3cc(c(F)cc3Cl)S(=O)(=O)NC(C)(C)C)c3cccc(F)c3)CC2)cc1
Show InChI InChI=1S/C42H52ClF2N5O6S/c1-6-19-50(40(53)46-28-29-10-12-30(13-11-29)39(52)56-5)33-14-20-48(21-15-33)22-16-42(31-8-7-9-32(44)25-31)17-23-49(24-18-42)38(51)34-26-37(36(45)27-35(34)43)57(54,55)47-41(2,3)4/h6-13,25-27,33,47H,1,14-24,28H2,2-5H3,(H,46,53)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 146n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity at CCR5 in human peripheral blood lymphocytes cells assessed as inhibition of HIV-1 Ba-L infection


Bioorg Med Chem Lett 20: 7397-400 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.033
BindingDB Entry DOI: 10.7270/Q27081P6
More data for this
Ligand-Target Pair